REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gzo_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 T N -1.401 113.177 114.554 0.040 0.000 3.014 2 T HA 0.380 4.730 4.350 0.000 0.000 0.250 2 T C 0.484 175.233 174.700 0.081 0.000 1.060 2 T CA 0.669 62.803 62.100 0.058 0.000 1.040 2 T CB -0.102 68.798 68.868 0.054 0.000 0.971 2 T HN 0.587 nan 8.240 nan 0.000 0.497 3 K N 0.482 120.925 120.400 0.073 0.000 2.501 3 K HA 0.782 5.102 4.320 0.000 0.000 0.252 3 K C -1.398 175.248 176.600 0.076 0.000 0.934 3 K CA -0.769 55.576 56.287 0.097 0.000 0.797 3 K CB 2.613 35.169 32.500 0.093 0.000 1.270 3 K HN 0.241 nan 8.250 nan 0.000 0.431 4 A N 1.377 124.269 122.820 0.120 0.000 2.532 4 A HA 0.894 5.214 4.320 0.000 0.000 0.290 4 A C -1.639 176.060 177.584 0.192 0.000 1.143 4 A CA -0.747 51.336 52.037 0.076 0.000 0.728 4 A CB 2.043 20.992 19.000 -0.085 0.000 1.317 4 A HN 0.408 nan 8.150 nan 0.000 0.414 5 V N -1.054 118.943 119.914 0.138 0.000 3.178 5 V HA 0.674 4.794 4.120 0.000 0.000 0.302 5 V C -1.612 174.554 176.094 0.120 0.000 1.262 5 V CA -0.202 62.183 62.300 0.142 0.000 1.030 5 V CB 1.851 33.692 31.823 0.030 0.000 1.074 5 V HN 1.809 nan 8.190 nan 0.000 0.438 6 C N 4.987 124.360 119.300 0.122 0.000 2.642 6 C HA 0.752 5.212 4.460 0.000 0.000 0.344 6 C C -0.985 174.024 174.990 0.033 0.000 1.110 6 C CA -0.324 58.749 59.018 0.092 0.000 1.298 6 C CB 0.804 28.659 27.740 0.192 0.000 1.827 6 C HN 0.829 nan 8.230 nan 0.000 0.467 7 V N 7.535 127.454 119.914 0.009 0.000 2.348 7 V HA 0.354 4.474 4.120 0.000 0.000 0.270 7 V C 0.124 176.215 176.094 -0.005 0.000 1.037 7 V CA -0.139 62.157 62.300 -0.007 0.000 0.872 7 V CB 1.121 32.936 31.823 -0.014 0.000 1.002 7 V HN 0.746 nan 8.190 nan 0.000 0.464 8 L N 6.365 127.586 121.223 -0.004 0.000 2.290 8 L HA 0.535 4.875 4.340 0.000 0.000 0.284 8 L C 0.223 177.083 176.870 -0.018 0.000 1.078 8 L CA -0.004 54.833 54.840 -0.006 0.000 0.815 8 L CB 0.647 42.712 42.059 0.011 0.000 1.162 8 L HN 0.561 nan 8.230 nan 0.000 0.435 9 K N 1.671 122.056 120.400 -0.025 0.000 2.482 9 K HA 0.846 5.166 4.320 0.000 0.000 0.257 9 K C -0.383 176.197 176.600 -0.033 0.000 0.969 9 K CA -0.801 55.470 56.287 -0.026 0.000 0.842 9 K CB 2.656 35.142 32.500 -0.023 0.000 1.359 9 K HN 0.700 nan 8.250 nan 0.000 0.441 10 G N -0.110 108.672 108.800 -0.031 0.000 2.682 10 G HA2 0.141 4.101 3.960 0.000 0.000 0.303 10 G HA3 0.141 4.101 3.960 0.000 0.000 0.303 10 G C -0.559 174.326 174.900 -0.025 0.000 1.341 10 G CA -0.426 44.654 45.100 -0.034 0.000 0.784 10 G HN 0.485 nan 8.290 nan 0.000 0.497 11 D N -0.190 120.196 120.400 -0.023 0.000 2.123 11 D HA 0.058 4.698 4.640 0.000 0.000 0.200 11 D C 1.877 178.169 176.300 -0.013 0.000 0.976 11 D CA 1.480 55.471 54.000 -0.016 0.000 0.831 11 D CB -0.284 40.509 40.800 -0.013 0.000 0.974 11 D HN 0.452 nan 8.370 nan 0.000 0.469 12 G N 0.779 109.571 108.800 -0.014 0.000 2.546 12 G HA2 0.212 4.172 3.960 0.000 0.000 0.239 12 G HA3 0.212 4.172 3.960 0.000 0.000 0.239 12 G C -1.603 173.289 174.900 -0.015 0.000 1.476 12 G CA -0.281 44.813 45.100 -0.011 0.000 1.064 12 G HN 0.044 nan 8.290 nan 0.000 0.561 13 P HA 0.169 nan 4.420 nan 0.000 0.255 13 P C 0.115 177.400 177.300 -0.026 0.000 1.248 13 P CA -0.129 62.961 63.100 -0.017 0.000 0.807 13 P CB 0.200 31.892 31.700 -0.013 0.000 1.150 14 V N 2.343 122.236 119.914 -0.034 0.000 2.508 14 V HA 0.205 4.325 4.120 0.000 0.000 0.281 14 V C 0.422 176.493 176.094 -0.038 0.000 1.041 14 V CA 0.251 62.523 62.300 -0.047 0.000 1.016 14 V CB -0.029 31.755 31.823 -0.064 0.000 0.984 14 V HN 0.288 nan 8.190 nan 0.000 0.478 15 Q N 3.701 123.480 119.800 -0.036 0.000 2.472 15 Q HA 0.830 5.170 4.340 0.000 0.000 0.281 15 Q C -0.611 175.372 176.000 -0.028 0.000 0.997 15 Q CA -0.737 55.049 55.803 -0.028 0.000 0.828 15 Q CB 2.467 31.190 28.738 -0.024 0.000 1.443 15 Q HN 0.876 nan 8.270 nan 0.000 0.390 16 G N 0.612 109.397 108.800 -0.024 0.000 2.441 16 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 16 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 16 G C -1.835 173.044 174.900 -0.036 0.000 1.393 16 G CA -0.875 44.207 45.100 -0.031 0.000 0.796 16 G HN 0.584 nan 8.290 nan 0.000 0.494 17 I N 0.891 121.422 120.570 -0.064 0.000 2.447 17 I HA 0.412 4.582 4.170 0.000 0.000 0.287 17 I C -0.826 175.193 176.117 -0.163 0.000 1.023 17 I CA -0.816 60.428 61.300 -0.093 0.000 1.083 17 I CB 1.943 39.877 38.000 -0.109 0.000 1.245 17 I HN 0.158 nan 8.210 nan 0.000 0.434 18 I N 5.726 126.211 120.570 -0.141 0.000 2.378 18 I HA 0.346 4.516 4.170 0.000 0.000 0.291 18 I C -0.229 175.674 176.117 -0.357 0.000 0.992 18 I CA -0.591 60.552 61.300 -0.263 0.000 1.154 18 I CB 1.504 39.429 38.000 -0.125 0.000 1.315 18 I HN 0.534 nan 8.210 nan 0.000 0.448 19 N N 6.016 124.320 118.700 -0.660 0.000 2.509 19 N HA 0.534 5.274 4.740 0.000 0.000 0.287 19 N C -1.106 174.099 175.510 -0.508 0.000 1.121 19 N CA -0.184 52.536 53.050 -0.550 0.000 0.977 19 N CB 1.789 39.724 38.487 -0.920 0.000 1.167 19 N HN 0.209 nan 8.380 nan 0.000 0.476 20 F N 0.108 120.018 119.950 -0.067 0.000 2.540 20 F HA 0.378 4.905 4.527 0.000 0.000 0.317 20 F C 0.443 176.294 175.800 0.086 0.000 1.104 20 F CA -0.741 57.283 58.000 0.040 0.000 0.913 20 F CB 1.916 40.935 39.000 0.032 0.000 1.170 20 F HN 0.272 nan 8.300 nan 0.000 0.450 21 E N 1.934 122.313 120.200 0.298 0.000 2.260 21 E HA 0.276 4.626 4.350 0.000 0.000 0.266 21 E C -1.554 175.155 176.600 0.183 0.000 0.887 21 E CA -0.695 55.841 56.400 0.227 0.000 0.777 21 E CB 1.904 31.752 29.700 0.246 0.000 1.205 21 E HN 0.681 nan 8.360 nan 0.000 0.414 22 Q N 4.587 124.471 119.800 0.140 0.000 2.394 22 Q HA 0.195 4.535 4.340 0.000 0.000 0.261 22 Q C 0.286 176.334 176.000 0.080 0.000 1.023 22 Q CA -0.251 55.617 55.803 0.109 0.000 0.720 22 Q CB 1.139 29.938 28.738 0.102 0.000 1.241 22 Q HN 0.533 nan 8.270 nan 0.000 0.483 23 K N 2.039 122.481 120.400 0.071 0.000 2.063 23 K HA -0.126 4.195 4.320 0.000 0.000 0.208 23 K C 0.187 176.813 176.600 0.043 0.000 1.048 23 K CA 1.622 57.941 56.287 0.054 0.000 0.928 23 K CB 0.409 32.936 32.500 0.045 0.000 0.713 23 K HN 0.644 nan 8.250 nan 0.000 0.442 24 E N -1.087 119.138 120.200 0.041 0.000 2.408 24 E HA 0.064 4.415 4.350 0.000 0.000 0.275 24 E C 0.046 176.667 176.600 0.034 0.000 0.935 24 E CA -0.229 56.191 56.400 0.033 0.000 0.775 24 E CB 1.497 31.213 29.700 0.025 0.000 1.277 24 E HN 0.068 nan 8.360 nan 0.000 0.455 25 S N 0.801 116.517 115.700 0.027 0.000 2.481 25 S HA -0.151 4.319 4.470 0.000 0.000 0.231 25 S C 0.972 175.585 174.600 0.020 0.000 0.996 25 S CA 1.060 59.275 58.200 0.025 0.000 0.942 25 S CB -0.584 62.626 63.200 0.016 0.000 0.768 25 S HN 0.620 nan 8.310 nan 0.000 0.520 26 N N 1.734 120.444 118.700 0.018 0.000 2.322 26 N HA 0.187 4.927 4.740 0.000 0.000 0.194 26 N C 0.527 176.051 175.510 0.023 0.000 1.126 26 N CA 0.394 53.452 53.050 0.013 0.000 0.845 26 N CB -0.113 38.379 38.487 0.008 0.000 0.976 26 N HN 0.459 nan 8.380 nan 0.000 0.475 27 G N 0.634 109.454 108.800 0.034 0.000 2.537 27 G HA2 0.568 4.528 3.960 0.000 0.000 0.323 27 G HA3 0.568 4.528 3.960 0.000 0.000 0.323 27 G C -2.938 171.997 174.900 0.059 0.000 1.207 27 G CA -1.541 43.584 45.100 0.042 0.000 0.976 27 G HN -0.012 nan 8.290 nan 0.000 0.487 28 P HA 0.197 nan 4.420 nan 0.000 0.268 28 P C -0.376 176.984 177.300 0.101 0.000 1.208 28 P CA -0.297 62.850 63.100 0.079 0.000 0.777 28 P CB 0.865 32.605 31.700 0.066 0.000 0.875 29 V N 3.666 123.659 119.914 0.131 0.000 2.394 29 V HA 0.204 4.324 4.120 0.000 0.000 0.282 29 V C 0.603 176.802 176.094 0.176 0.000 1.031 29 V CA -0.491 61.913 62.300 0.174 0.000 0.881 29 V CB 0.828 32.790 31.823 0.231 0.000 0.982 29 V HN 0.419 nan 8.190 nan 0.000 0.451 30 K N 3.733 124.239 120.400 0.177 0.000 2.234 30 K HA 0.619 4.939 4.320 0.000 0.000 0.282 30 K C -1.013 175.705 176.600 0.197 0.000 1.039 30 K CA -0.450 55.945 56.287 0.179 0.000 0.928 30 K CB 1.740 34.343 32.500 0.172 0.000 1.039 30 K HN 0.432 nan 8.250 nan 0.000 0.470 31 V N 4.836 124.831 119.914 0.134 0.000 2.483 31 V HA 0.499 4.619 4.120 0.000 0.000 0.297 31 V C -0.716 175.416 176.094 0.064 0.000 1.027 31 V CA -0.830 61.422 62.300 -0.080 0.000 0.855 31 V CB 0.844 32.609 31.823 -0.096 0.000 0.995 31 V HN 0.867 nan 8.190 nan 0.000 0.424 32 W N 3.527 124.701 121.300 -0.210 0.000 3.146 32 W HA 0.863 5.523 4.660 0.000 0.000 0.319 32 W C -0.297 176.147 176.519 -0.126 0.000 1.258 32 W CA -0.479 56.782 57.345 -0.141 0.000 1.189 32 W CB 1.378 30.784 29.460 -0.091 0.000 1.412 32 W HN 1.047 nan 8.180 nan 0.000 0.567 33 G N 0.599 109.390 108.800 -0.015 0.000 2.356 33 G HA2 0.346 4.306 3.960 0.000 0.000 0.300 33 G HA3 0.346 4.306 3.960 0.000 0.000 0.300 33 G C -2.092 172.781 174.900 -0.046 0.000 1.331 33 G CA -0.826 44.162 45.100 -0.186 0.000 0.905 33 G HN 0.572 nan 8.290 nan 0.000 0.587 34 S N -0.482 115.184 115.700 -0.057 0.000 2.472 34 S HA 0.756 5.226 4.470 0.000 0.000 0.303 34 S C -0.048 174.520 174.600 -0.053 0.000 1.099 34 S CA -0.492 57.686 58.200 -0.036 0.000 1.077 34 S CB 0.883 64.077 63.200 -0.010 0.000 1.031 34 S HN 0.539 nan 8.310 nan 0.000 0.487 35 I N 3.247 123.782 120.570 -0.059 0.000 2.406 35 I HA 0.440 4.611 4.170 0.000 0.000 0.290 35 I C -0.165 175.918 176.117 -0.057 0.000 0.999 35 I CA -0.693 60.573 61.300 -0.056 0.000 1.124 35 I CB 1.729 39.689 38.000 -0.065 0.000 1.289 35 I HN 0.341 nan 8.210 nan 0.000 0.441 36 K N 2.931 123.302 120.400 -0.048 0.000 2.185 36 K HA 0.671 4.991 4.320 0.000 0.000 0.240 36 K C 0.664 177.234 176.600 -0.051 0.000 0.983 36 K CA -0.435 55.827 56.287 -0.042 0.000 0.873 36 K CB 1.688 34.171 32.500 -0.028 0.000 1.118 36 K HN 0.862 nan 8.250 nan 0.000 0.441 37 G N 0.699 109.473 108.800 -0.043 0.000 2.143 37 G HA2 -0.240 3.720 3.960 0.000 0.000 0.249 37 G HA3 -0.240 3.720 3.960 0.000 0.000 0.249 37 G C -0.237 174.627 174.900 -0.061 0.000 0.981 37 G CA -0.218 44.858 45.100 -0.040 0.000 0.665 37 G HN 0.345 nan 8.290 nan 0.000 0.528 38 L N 1.898 123.066 121.223 -0.092 0.000 2.312 38 L HA 0.504 4.844 4.340 0.000 0.000 0.281 38 L C 1.495 178.360 176.870 -0.009 0.000 1.070 38 L CA -0.290 54.452 54.840 -0.163 0.000 0.805 38 L CB 1.288 43.151 42.059 -0.326 0.000 1.174 38 L HN 0.369 nan 8.230 nan 0.000 0.434 39 T N -0.573 114.048 114.554 0.111 0.000 2.940 39 T HA 0.026 4.377 4.350 0.000 0.000 0.309 39 T C 0.175 175.015 174.700 0.234 0.000 1.056 39 T CA -0.649 61.556 62.100 0.175 0.000 1.137 39 T CB 0.702 69.678 68.868 0.181 0.000 0.976 39 T HN 0.642 nan 8.240 nan 0.000 0.547 40 E N 1.461 121.731 120.200 0.117 0.000 2.568 40 E HA 0.345 4.695 4.350 0.000 0.000 0.262 40 E C 0.893 177.540 176.600 0.079 0.000 0.961 40 E CA 1.005 57.457 56.400 0.087 0.000 0.945 40 E CB -0.542 29.186 29.700 0.045 0.000 0.924 40 E HN 1.154 nan 8.360 nan 0.000 0.467 41 G N 2.458 111.298 108.800 0.066 0.000 2.396 41 G HA2 -0.162 3.798 3.960 0.000 0.000 0.254 41 G HA3 -0.162 3.798 3.960 0.000 0.000 0.254 41 G C -0.980 173.917 174.900 -0.006 0.000 1.248 41 G CA -0.519 44.584 45.100 0.005 0.000 1.033 41 G HN 0.560 nan 8.290 nan 0.000 0.502 42 L N 1.323 122.480 121.223 -0.110 0.000 2.350 42 L HA 0.587 4.927 4.340 0.000 0.000 0.275 42 L C 0.119 176.830 176.870 -0.265 0.000 1.099 42 L CA -0.668 54.118 54.840 -0.090 0.000 0.808 42 L CB 1.155 43.184 42.059 -0.050 0.000 1.149 42 L HN 0.560 nan 8.230 nan 0.000 0.442 43 H N 1.779 120.873 119.070 0.038 0.000 2.840 43 H HA 0.203 4.760 4.556 0.000 0.000 0.340 43 H C 0.002 175.389 175.328 0.098 0.000 1.004 43 H CA -0.675 55.421 56.048 0.079 0.000 1.288 43 H CB 1.992 31.797 29.762 0.072 0.000 1.607 43 H HN 0.774 nan 8.280 nan 0.000 0.522 44 G N 1.808 110.735 108.800 0.213 0.000 2.391 44 G HA2 0.114 4.074 3.960 0.000 0.000 0.234 44 G HA3 0.114 4.074 3.960 0.000 0.000 0.234 44 G C -0.866 174.042 174.900 0.013 0.000 1.284 44 G CA 0.238 45.377 45.100 0.064 0.000 0.873 44 G HN 0.405 nan 8.290 nan 0.000 0.549 45 F N 2.482 122.061 119.950 -0.619 0.000 2.745 45 F HA 0.459 4.986 4.527 0.000 0.000 0.343 45 F C -0.451 175.087 175.800 -0.437 0.000 1.196 45 F CA -0.888 56.913 58.000 -0.332 0.000 1.021 45 F CB 1.152 40.084 39.000 -0.112 0.000 1.297 45 F HN 0.630 nan 8.300 nan 0.000 0.486 46 H N 2.782 121.795 119.070 -0.095 0.000 2.851 46 H HA 0.633 5.189 4.556 0.000 0.000 0.372 46 H C -1.210 174.068 175.328 -0.083 0.000 1.158 46 H CA -1.360 54.593 56.048 -0.159 0.000 1.159 46 H CB 2.190 31.696 29.762 -0.428 0.000 1.757 46 H HN 0.202 nan 8.280 nan 0.000 0.546 47 V N 3.326 123.274 119.914 0.056 0.000 2.432 47 V HA 0.091 4.211 4.120 0.000 0.000 0.271 47 V C 0.226 176.392 176.094 0.120 0.000 1.046 47 V CA -0.256 62.092 62.300 0.079 0.000 0.945 47 V CB 0.055 31.909 31.823 0.051 0.000 0.992 47 V HN 0.738 nan 8.190 nan 0.000 0.471 48 H N 2.768 121.856 119.070 0.030 0.000 2.508 48 H HA 0.233 4.789 4.556 0.000 0.000 0.344 48 H C 0.862 176.146 175.328 -0.073 0.000 1.192 48 H CA -0.462 55.620 56.048 0.057 0.000 1.290 48 H CB 2.161 31.982 29.762 0.099 0.000 1.571 48 H HN 0.724 nan 8.280 nan 0.000 0.555 49 E N 1.573 121.744 120.200 -0.048 0.000 2.051 49 E HA -0.109 4.241 4.350 0.000 0.000 0.192 49 E C -0.440 175.832 176.600 -0.546 0.000 0.991 49 E CA 1.080 57.248 56.400 -0.388 0.000 0.799 49 E CB 0.247 29.520 29.700 -0.711 0.000 0.748 49 E HN 0.250 nan 8.360 nan 0.000 0.449 50 F N -0.791 119.173 119.950 0.024 0.000 2.450 50 F HA 0.422 4.950 4.527 0.000 0.000 0.332 50 F C 0.995 176.774 175.800 -0.036 0.000 1.093 50 F CA -0.685 57.304 58.000 -0.018 0.000 1.003 50 F CB 1.755 40.755 39.000 0.001 0.000 1.151 50 F HN -0.126 nan 8.300 nan 0.000 0.474 51 G N 1.009 109.888 108.800 0.132 0.000 3.709 51 G HA2 0.092 4.052 3.960 0.000 0.000 0.272 51 G HA3 0.092 4.052 3.960 0.000 0.000 0.272 51 G C -0.801 174.128 174.900 0.048 0.000 1.259 51 G CA -0.108 45.018 45.100 0.042 0.000 1.512 51 G HN 0.502 nan 8.290 nan 0.000 0.625 52 D N 0.390 120.837 120.400 0.078 0.000 2.453 52 D HA 0.187 4.827 4.640 0.000 0.000 0.238 52 D C -0.022 176.288 176.300 0.017 0.000 1.088 52 D CA -0.657 53.363 54.000 0.033 0.000 0.854 52 D CB 0.838 41.646 40.800 0.014 0.000 1.076 52 D HN -0.024 nan 8.370 nan 0.000 0.533 53 N N 1.991 120.689 118.700 -0.003 0.000 2.328 53 N HA 0.009 4.749 4.740 0.000 0.000 0.247 53 N C 1.329 176.829 175.510 -0.017 0.000 1.165 53 N CA 0.063 53.105 53.050 -0.013 0.000 0.873 53 N CB 0.800 39.276 38.487 -0.020 0.000 1.125 53 N HN 0.494 nan 8.380 nan 0.000 0.513 54 T N -2.794 111.749 114.554 -0.018 0.000 2.915 54 T HA -0.004 4.346 4.350 0.000 0.000 0.269 54 T C 1.320 176.008 174.700 -0.020 0.000 1.071 54 T CA 0.836 62.923 62.100 -0.021 0.000 1.132 54 T CB 0.059 68.910 68.868 -0.027 0.000 0.878 54 T HN 0.112 nan 8.240 nan 0.000 0.479 55 A N 0.734 123.543 122.820 -0.018 0.000 2.713 55 A HA 0.726 5.046 4.320 0.000 0.000 0.296 55 A C 1.293 178.867 177.584 -0.017 0.000 1.255 55 A CA 0.066 52.094 52.037 -0.016 0.000 0.955 55 A CB -1.014 17.978 19.000 -0.013 0.000 1.149 55 A HN 1.158 nan 8.150 nan 0.000 0.538 56 G N -0.948 107.840 108.800 -0.020 0.000 2.601 56 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 56 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 56 G C 0.990 175.869 174.900 -0.035 0.000 1.294 56 G CA -0.134 44.949 45.100 -0.027 0.000 0.912 56 G HN 0.802 nan 8.290 nan 0.000 0.574 57 C N 0.113 119.381 119.300 -0.054 0.000 2.409 57 C HA 0.014 4.474 4.460 0.000 0.000 0.284 57 C C 3.149 178.100 174.990 -0.066 0.000 1.354 57 C CA 1.943 60.910 59.018 -0.086 0.000 1.787 57 C CB -1.780 25.881 27.740 -0.131 0.000 1.900 57 C HN 0.872 nan 8.230 nan 0.000 0.520 58 T N 1.607 116.142 114.554 -0.031 0.000 2.759 58 T HA -0.152 4.198 4.350 0.000 0.000 0.269 58 T C 1.804 176.520 174.700 0.026 0.000 1.042 58 T CA 1.935 64.035 62.100 0.000 0.000 1.140 58 T CB -0.399 68.472 68.868 0.005 0.000 0.864 58 T HN 0.786 nan 8.240 nan 0.000 0.455 59 S N 1.235 116.946 115.700 0.018 0.000 2.607 59 S HA 0.362 4.832 4.470 0.000 0.000 0.224 59 S C 2.031 176.692 174.600 0.102 0.000 0.969 59 S CA 0.293 58.513 58.200 0.035 0.000 0.927 59 S CB -0.289 62.910 63.200 -0.001 0.000 0.772 59 S HN 0.498 nan 8.310 nan 0.000 0.533 60 A N 1.376 124.258 122.820 0.103 0.000 2.167 60 A HA 0.520 4.840 4.320 0.000 0.000 0.214 60 A C 1.561 179.339 177.584 0.324 0.000 1.151 60 A CA 0.556 52.695 52.037 0.170 0.000 0.735 60 A CB -1.199 17.813 19.000 0.021 0.000 0.802 60 A HN 1.362 nan 8.150 nan 0.000 0.467 61 G N -0.835 108.160 108.800 0.325 0.000 2.693 61 G HA2 -0.138 3.822 3.960 0.000 0.000 0.226 61 G HA3 -0.138 3.822 3.960 0.000 0.000 0.226 61 G C -2.676 172.420 174.900 0.326 0.000 1.354 61 G CA -0.255 45.057 45.100 0.353 0.000 0.873 61 G HN 0.455 nan 8.290 nan 0.000 0.562 62 P HA 0.325 nan 4.420 nan 0.000 0.282 62 P C -0.003 177.227 177.300 -0.117 0.000 1.287 62 P CA -0.498 62.599 63.100 -0.004 0.000 0.792 62 P CB 0.162 31.780 31.700 -0.136 0.000 1.163 63 H N -1.102 117.680 119.070 -0.479 0.000 3.001 63 H HA -0.003 4.553 4.556 0.000 0.000 0.334 63 H C 0.052 175.194 175.328 -0.311 0.000 1.034 63 H CA -0.639 55.099 56.048 -0.517 0.000 1.420 63 H CB -0.134 29.371 29.762 -0.427 0.000 1.405 63 H HN 0.286 nan 8.280 nan 0.000 0.593 64 F N 3.642 123.475 119.950 -0.194 0.000 2.571 64 F HA -0.049 4.479 4.527 0.000 0.000 0.390 64 F C 0.225 175.914 175.800 -0.185 0.000 1.043 64 F CA -0.407 57.472 58.000 -0.201 0.000 1.164 64 F CB -0.150 38.758 39.000 -0.152 0.000 1.049 64 F HN 0.476 nan 8.300 nan 0.000 0.552 65 N N 7.854 126.280 118.700 -0.457 0.000 2.703 65 N HA 0.352 5.092 4.740 0.000 0.000 0.283 65 N C -2.227 173.040 175.510 -0.405 0.000 1.851 65 N CA -1.740 51.051 53.050 -0.432 0.000 0.826 65 N CB 0.462 38.721 38.487 -0.379 0.000 1.239 65 N HN 0.200 nan 8.380 nan 0.000 0.495 66 P HA -0.008 nan 4.420 nan 0.000 0.222 66 P C 0.874 178.063 177.300 -0.185 0.000 1.147 66 P CA 0.880 63.773 63.100 -0.345 0.000 0.790 66 P CB 0.428 31.898 31.700 -0.384 0.000 0.780 67 L N -1.691 119.415 121.223 -0.195 0.000 2.607 67 L HA 0.171 4.511 4.340 0.000 0.000 0.228 67 L C 0.310 177.144 176.870 -0.060 0.000 1.123 67 L CA -0.022 54.763 54.840 -0.092 0.000 0.890 67 L CB -0.623 41.388 42.059 -0.080 0.000 1.103 67 L HN -0.153 nan 8.230 nan 0.000 0.468 68 S N 0.815 116.474 115.700 -0.068 0.000 3.706 68 S HA -0.158 4.312 4.470 0.000 0.000 0.363 68 S C 0.496 175.100 174.600 0.007 0.000 0.999 68 S CA 0.629 58.812 58.200 -0.028 0.000 1.143 68 S CB -1.138 62.048 63.200 -0.023 0.000 0.902 68 S HN 0.484 nan 8.310 nan 0.000 0.476 69 R N 0.497 121.021 120.500 0.040 0.000 2.705 69 R HA 0.525 4.865 4.340 0.000 0.000 0.246 69 R C 0.341 176.672 176.300 0.052 0.000 1.142 69 R CA -0.896 55.216 56.100 0.020 0.000 1.114 69 R CB 0.738 31.019 30.300 -0.032 0.000 1.256 69 R HN 0.189 nan 8.270 nan 0.000 0.536 70 K N 0.575 120.937 120.400 -0.063 0.000 2.098 70 K HA 0.113 4.433 4.320 0.000 0.000 0.257 70 K C -0.224 176.085 176.600 -0.486 0.000 0.999 70 K CA -0.527 55.685 56.287 -0.125 0.000 0.924 70 K CB 0.572 33.029 32.500 -0.072 0.000 1.028 70 K HN 0.431 nan 8.250 nan 0.000 0.466 71 H N -0.288 118.390 119.070 -0.654 0.000 2.928 71 H HA 0.204 4.760 4.556 0.000 0.000 0.338 71 H C -0.003 175.125 175.328 -0.333 0.000 1.047 71 H CA 1.038 56.650 56.048 -0.727 0.000 1.435 71 H CB 0.438 30.041 29.762 -0.265 0.000 1.428 71 H HN 0.662 nan 8.280 nan 0.000 0.590 72 G N 2.098 110.397 108.800 -0.835 0.000 2.921 72 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 72 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 72 G C -0.336 174.261 174.900 -0.504 0.000 1.370 72 G CA -0.571 44.222 45.100 -0.512 0.000 0.847 72 G HN 0.887 nan 8.290 nan 0.000 0.532 73 G N -0.931 107.732 108.800 -0.227 0.000 2.528 73 G HA2 0.523 4.484 3.960 0.000 0.000 0.289 73 G HA3 0.523 4.484 3.960 0.000 0.000 0.289 73 G C -1.178 173.673 174.900 -0.081 0.000 1.192 73 G CA -0.966 44.067 45.100 -0.113 0.000 0.921 73 G HN 0.308 nan 8.290 nan 0.000 0.512 74 P HA -0.051 nan 4.420 nan 0.000 0.219 74 P C 1.152 178.450 177.300 -0.002 0.000 1.146 74 P CA 1.189 64.292 63.100 0.006 0.000 0.808 74 P CB 0.239 31.967 31.700 0.048 0.000 0.779 75 K N -1.013 119.382 120.400 -0.008 0.000 2.459 75 K HA 0.047 4.367 4.320 0.000 0.000 0.193 75 K C 0.362 176.950 176.600 -0.020 0.000 1.030 75 K CA 0.158 56.440 56.287 -0.007 0.000 1.026 75 K CB -0.126 32.372 32.500 -0.003 0.000 0.809 75 K HN 0.200 nan 8.250 nan 0.000 0.504 76 D N 1.197 121.572 120.400 -0.041 0.000 2.304 76 D HA -0.028 4.613 4.640 0.000 0.000 0.247 76 D C 0.824 177.096 176.300 -0.048 0.000 1.089 76 D CA 0.084 54.053 54.000 -0.051 0.000 0.910 76 D CB 1.629 42.379 40.800 -0.083 0.000 1.199 76 D HN 0.095 nan 8.370 nan 0.000 0.426 77 E N 0.955 121.132 120.200 -0.039 0.000 2.072 77 E HA -0.189 4.161 4.350 0.000 0.000 0.190 77 E C 0.116 176.685 176.600 -0.052 0.000 0.982 77 E CA 0.663 57.043 56.400 -0.033 0.000 0.803 77 E CB 0.250 29.936 29.700 -0.022 0.000 0.755 77 E HN 0.244 nan 8.360 nan 0.000 0.453 78 E N 0.888 121.048 120.200 -0.067 0.000 2.003 78 E HA 0.108 4.458 4.350 0.000 0.000 0.279 78 E C -1.065 175.445 176.600 -0.149 0.000 1.132 78 E CA -0.104 56.241 56.400 -0.092 0.000 0.888 78 E CB 0.152 29.803 29.700 -0.082 0.000 1.056 78 E HN 0.253 nan 8.360 nan 0.000 0.399 79 R N 1.516 121.917 120.500 -0.166 0.000 2.712 79 R HA 0.427 4.767 4.340 0.000 0.000 0.272 79 R C -1.077 175.102 176.300 -0.201 0.000 1.032 79 R CA -0.859 55.086 56.100 -0.259 0.000 0.874 79 R CB 0.355 30.531 30.300 -0.205 0.000 1.256 79 R HN 0.358 nan 8.270 nan 0.000 0.468 80 H N -0.058 118.946 119.070 -0.111 0.000 2.707 80 H HA 0.105 4.661 4.556 0.000 0.000 0.359 80 H C 0.919 176.146 175.328 -0.169 0.000 1.113 80 H CA -0.361 55.611 56.048 -0.127 0.000 1.422 80 H CB 1.342 31.087 29.762 -0.027 0.000 1.443 80 H HN 0.307 nan 8.280 nan 0.000 0.591 81 V N 2.785 122.592 119.914 -0.178 0.000 2.380 81 V HA -0.258 3.862 4.120 0.000 0.000 0.251 81 V C 2.277 178.361 176.094 -0.017 0.000 1.063 81 V CA 2.395 64.553 62.300 -0.237 0.000 1.055 81 V CB -0.701 30.761 31.823 -0.602 0.000 0.657 81 V HN 1.084 nan 8.190 nan 0.000 0.455 82 G N -0.761 108.071 108.800 0.052 0.000 2.956 82 G HA2 -0.062 3.898 3.960 0.000 0.000 0.207 82 G HA3 -0.062 3.898 3.960 0.000 0.000 0.207 82 G C 0.143 175.091 174.900 0.080 0.000 1.162 82 G CA -0.091 45.077 45.100 0.113 0.000 0.796 82 G HN 0.463 nan 8.290 nan 0.000 0.527 83 D N 0.902 121.352 120.400 0.084 0.000 2.435 83 D HA 0.182 4.822 4.640 0.000 0.000 0.230 83 D C 1.202 177.581 176.300 0.132 0.000 1.215 83 D CA -0.021 54.043 54.000 0.107 0.000 0.947 83 D CB 1.121 41.886 40.800 -0.059 0.000 1.048 83 D HN 0.143 nan 8.370 nan 0.000 0.512 84 L N 1.080 122.426 121.223 0.205 0.000 2.628 84 L HA 0.218 4.558 4.340 0.000 0.000 0.229 84 L C 1.580 178.578 176.870 0.213 0.000 1.137 84 L CA -0.129 54.836 54.840 0.209 0.000 0.909 84 L CB -0.249 41.975 42.059 0.275 0.000 1.137 84 L HN 0.528 nan 8.230 nan 0.000 0.470 85 G N 0.801 109.726 108.800 0.207 0.000 2.509 85 G HA2 -0.249 3.712 3.960 0.000 0.000 0.256 85 G HA3 -0.249 3.712 3.960 0.000 0.000 0.256 85 G C -0.256 174.730 174.900 0.143 0.000 1.152 85 G CA -0.411 44.788 45.100 0.165 0.000 0.951 85 G HN 0.262 nan 8.290 nan 0.000 0.559 86 N N 0.111 118.870 118.700 0.100 0.000 2.404 86 N HA 0.644 5.384 4.740 0.000 0.000 0.297 86 N C -0.004 175.503 175.510 -0.005 0.000 1.163 86 N CA 0.286 53.378 53.050 0.070 0.000 0.864 86 N CB 2.190 40.710 38.487 0.054 0.000 1.247 86 N HN 1.315 nan 8.380 nan 0.000 0.510 87 V N -1.774 118.106 119.914 -0.056 0.000 2.815 87 V HA 0.700 4.820 4.120 0.000 0.000 0.314 87 V C -0.011 176.066 176.094 -0.029 0.000 1.064 87 V CA -0.481 61.721 62.300 -0.163 0.000 0.952 87 V CB 1.683 33.236 31.823 -0.450 0.000 1.020 87 V HN 0.525 nan 8.190 nan 0.000 0.439 88 T N 3.238 117.771 114.554 -0.036 0.000 2.779 88 T HA 0.771 5.122 4.350 0.000 0.000 0.280 88 T C 0.033 174.747 174.700 0.023 0.000 0.987 88 T CA 0.126 62.237 62.100 0.019 0.000 0.966 88 T CB 1.255 70.122 68.868 -0.001 0.000 0.933 88 T HN 1.343 nan 8.240 nan 0.000 0.442 89 A N 3.365 126.235 122.820 0.083 0.000 2.306 89 A HA 0.661 4.981 4.320 0.000 0.000 0.314 89 A C 0.295 177.902 177.584 0.038 0.000 1.164 89 A CA -0.881 51.184 52.037 0.046 0.000 0.822 89 A CB 0.388 19.424 19.000 0.059 0.000 1.130 89 A HN 0.870 nan 8.150 nan 0.000 0.496 90 D N 0.920 121.330 120.400 0.016 0.000 2.440 90 D HA 0.101 4.742 4.640 0.000 0.000 0.269 90 D C 1.026 177.336 176.300 0.018 0.000 1.249 90 D CA -0.107 53.901 54.000 0.014 0.000 1.055 90 D CB 0.347 41.149 40.800 0.005 0.000 1.104 90 D HN 0.527 nan 8.370 nan 0.000 0.561 91 K N -1.272 119.136 120.400 0.013 0.000 2.439 91 K HA -0.054 4.267 4.320 0.000 0.000 0.197 91 K C -0.119 176.488 176.600 0.011 0.000 1.041 91 K CA 0.720 57.016 56.287 0.014 0.000 0.970 91 K CB -0.102 32.404 32.500 0.010 0.000 0.773 91 K HN 0.220 nan 8.250 nan 0.000 0.479 92 D N 0.907 121.312 120.400 0.008 0.000 2.358 92 D HA 0.169 4.809 4.640 0.000 0.000 0.224 92 D C 0.217 176.519 176.300 0.002 0.000 1.123 92 D CA 0.575 54.578 54.000 0.005 0.000 0.833 92 D CB 0.888 41.690 40.800 0.002 0.000 0.946 92 D HN 0.327 nan 8.370 nan 0.000 0.505 93 A N -0.468 122.356 122.820 0.006 0.000 2.945 93 A HA -0.192 4.128 4.320 0.000 0.000 0.251 93 A C 0.215 177.788 177.584 -0.018 0.000 1.355 93 A CA 0.415 52.452 52.037 0.000 0.000 0.905 93 A CB -1.967 17.032 19.000 -0.003 0.000 1.104 93 A HN 0.171 nan 8.150 nan 0.000 0.733 94 V N -0.245 119.660 119.914 -0.014 0.000 2.459 94 V HA 0.716 4.836 4.120 0.000 0.000 0.295 94 V C 0.568 176.645 176.094 -0.028 0.000 1.029 94 V CA -0.100 62.186 62.300 -0.024 0.000 0.874 94 V CB 1.710 33.524 31.823 -0.015 0.000 0.985 94 V HN 1.434 nan 8.190 nan 0.000 0.438 95 A N 3.181 125.970 122.820 -0.051 0.000 2.280 95 A HA 0.504 4.824 4.320 0.000 0.000 0.320 95 A C -0.188 177.356 177.584 -0.067 0.000 1.366 95 A CA -0.553 51.444 52.037 -0.067 0.000 0.938 95 A CB -0.002 18.931 19.000 -0.112 0.000 1.157 95 A HN 0.770 nan 8.150 nan 0.000 0.536 96 D N 3.080 123.455 120.400 -0.041 0.000 2.470 96 D HA 0.185 4.825 4.640 0.000 0.000 0.226 96 D C 0.240 176.520 176.300 -0.033 0.000 1.196 96 D CA 0.343 54.334 54.000 -0.015 0.000 0.979 96 D CB 0.809 41.614 40.800 0.008 0.000 1.059 96 D HN 0.236 nan 8.370 nan 0.000 0.515 97 V N 1.662 121.532 119.914 -0.073 0.000 2.655 97 V HA 0.109 4.229 4.120 0.000 0.000 0.300 97 V C 0.854 176.944 176.094 -0.006 0.000 1.044 97 V CA 0.366 62.586 62.300 -0.135 0.000 1.095 97 V CB 1.247 32.901 31.823 -0.282 0.000 0.952 97 V HN 0.450 nan 8.190 nan 0.000 0.485 98 S N 5.996 121.682 115.700 -0.024 0.000 2.511 98 S HA 0.611 5.082 4.470 0.000 0.000 0.233 98 S C -1.117 173.492 174.600 0.015 0.000 1.104 98 S CA -0.511 57.710 58.200 0.035 0.000 1.129 98 S CB 0.087 63.295 63.200 0.013 0.000 1.159 98 S HN 0.541 nan 8.310 nan 0.000 0.451 99 I N 2.932 123.528 120.570 0.044 0.000 2.730 99 I HA 0.538 4.708 4.170 0.000 0.000 0.298 99 I C -0.495 175.671 176.117 0.082 0.000 1.089 99 I CA -0.591 60.742 61.300 0.056 0.000 1.041 99 I CB 2.299 40.347 38.000 0.079 0.000 1.235 99 I HN 0.593 nan 8.210 nan 0.000 0.423 100 E N 4.292 124.537 120.200 0.076 0.000 2.224 100 E HA 0.442 4.792 4.350 0.000 0.000 0.265 100 E C -1.910 174.744 176.600 0.091 0.000 0.878 100 E CA -0.535 55.917 56.400 0.086 0.000 0.759 100 E CB 2.099 31.836 29.700 0.061 0.000 1.164 100 E HN 0.575 nan 8.360 nan 0.000 0.414 101 D N 1.747 122.215 120.400 0.113 0.000 2.738 101 D HA 0.315 4.955 4.640 0.000 0.000 0.237 101 D C -0.602 175.764 176.300 0.110 0.000 1.123 101 D CA -0.475 53.592 54.000 0.112 0.000 0.856 101 D CB 2.109 42.991 40.800 0.138 0.000 1.552 101 D HN 0.223 nan 8.370 nan 0.000 0.480 102 S N 1.152 116.907 115.700 0.093 0.000 2.554 102 S HA 0.125 4.595 4.470 0.000 0.000 0.226 102 S C 1.091 175.756 174.600 0.108 0.000 0.980 102 S CA -0.247 58.006 58.200 0.089 0.000 0.939 102 S CB 0.572 63.810 63.200 0.064 0.000 0.832 102 S HN 0.379 nan 8.310 nan 0.000 0.486 103 V N 1.905 121.894 119.914 0.125 0.000 2.581 103 V HA 0.257 4.378 4.120 0.000 0.000 0.240 103 V C 0.998 177.229 176.094 0.228 0.000 1.054 103 V CA 0.323 62.724 62.300 0.167 0.000 1.076 103 V CB -0.206 31.672 31.823 0.093 0.000 0.748 103 V HN 0.545 nan 8.190 nan 0.000 0.474 104 I N -0.797 119.877 120.570 0.173 0.000 2.938 104 I HA 0.441 4.612 4.170 0.000 0.000 0.285 104 I C 0.143 176.375 176.117 0.191 0.000 1.182 104 I CA 0.619 62.036 61.300 0.195 0.000 1.388 104 I CB 0.697 38.806 38.000 0.182 0.000 1.390 104 I HN 0.163 nan 8.210 nan 0.000 0.600 105 S N 3.007 118.813 115.700 0.177 0.000 2.607 105 S HA 0.545 5.015 4.470 0.000 0.000 0.273 105 S C -0.033 174.605 174.600 0.063 0.000 1.148 105 S CA -0.926 57.347 58.200 0.122 0.000 0.833 105 S CB 1.642 64.910 63.200 0.114 0.000 1.130 105 S HN 0.708 nan 8.310 nan 0.000 0.470 106 L N 2.304 123.551 121.223 0.040 0.000 2.653 106 L HA 0.347 4.687 4.340 0.000 0.000 0.231 106 L C 0.319 177.189 176.870 0.000 0.000 1.153 106 L CA -0.045 54.791 54.840 -0.006 0.000 0.933 106 L CB -0.229 41.833 42.059 0.006 0.000 1.175 106 L HN 0.684 nan 8.230 nan 0.000 0.473 107 S N -1.976 113.737 115.700 0.022 0.000 2.643 107 S HA 0.826 5.296 4.470 0.000 0.000 0.270 107 S C -0.048 174.572 174.600 0.033 0.000 1.166 107 S CA -0.212 57.999 58.200 0.018 0.000 0.815 107 S CB 2.114 65.321 63.200 0.013 0.000 1.139 107 S HN 0.294 nan 8.310 nan 0.000 0.472 108 G N 1.190 110.006 108.800 0.027 0.000 2.642 108 G HA2 -0.172 3.788 3.960 0.000 0.000 0.231 108 G HA3 -0.172 3.788 3.960 0.000 0.000 0.231 108 G C -0.127 174.816 174.900 0.071 0.000 1.338 108 G CA 0.524 45.640 45.100 0.027 0.000 0.883 108 G HN 0.780 nan 8.290 nan 0.000 0.570 109 D N -0.278 120.162 120.400 0.067 0.000 2.178 109 D HA -0.017 4.623 4.640 0.000 0.000 0.201 109 D C 1.738 178.263 176.300 0.375 0.000 0.980 109 D CA 1.576 55.675 54.000 0.164 0.000 0.842 109 D CB -0.216 40.651 40.800 0.112 0.000 0.948 109 D HN 0.640 nan 8.370 nan 0.000 0.472 110 H N -0.979 118.173 119.070 0.137 0.000 2.519 110 H HA 0.188 4.744 4.556 0.000 0.000 0.289 110 H C 0.370 175.855 175.328 0.261 0.000 1.040 110 H CA -0.823 55.361 56.048 0.226 0.000 1.165 110 H CB 0.311 30.142 29.762 0.115 0.000 1.462 110 H HN 0.041 nan 8.280 nan 0.000 0.555 111 C N 2.302 121.754 119.300 0.253 0.000 2.634 111 C HA 0.021 4.481 4.460 0.000 0.000 0.418 111 C C 2.032 176.974 174.990 -0.080 0.000 1.373 111 C CA -0.153 58.907 59.018 0.070 0.000 1.756 111 C CB -1.167 26.583 27.740 0.016 0.000 2.589 111 C HN 0.695 nan 8.230 nan 0.000 0.602 112 I N 5.054 125.534 120.570 -0.150 0.000 4.018 112 I HA 0.329 4.499 4.170 0.000 0.000 0.337 112 I C 0.358 176.280 176.117 -0.324 0.000 1.327 112 I CA -0.257 60.858 61.300 -0.307 0.000 1.100 112 I CB -0.420 37.425 38.000 -0.258 0.000 1.025 112 I HN 0.380 nan 8.210 nan 0.000 0.396 113 I N 3.734 124.156 120.570 -0.247 0.000 2.775 113 I HA 0.074 4.244 4.170 0.000 0.000 0.290 113 I C 1.566 177.571 176.117 -0.186 0.000 1.203 113 I CA 1.555 62.730 61.300 -0.208 0.000 1.433 113 I CB -0.321 37.598 38.000 -0.136 0.000 1.354 113 I HN 0.618 nan 8.210 nan 0.000 0.579 114 G N 5.909 114.614 108.800 -0.157 0.000 2.179 114 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 114 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 114 G C 0.561 175.382 174.900 -0.131 0.000 0.977 114 G CA -0.059 44.971 45.100 -0.117 0.000 0.641 114 G HN 0.620 nan 8.290 nan 0.000 0.533 115 R N -0.642 119.741 120.500 -0.195 0.000 2.867 115 R HA 0.717 5.057 4.340 0.000 0.000 0.227 115 R C -0.547 175.679 176.300 -0.123 0.000 1.372 115 R CA -0.323 55.660 56.100 -0.195 0.000 1.083 115 R CB 0.614 30.695 30.300 -0.366 0.000 1.596 115 R HN 0.114 nan 8.270 nan 0.000 0.522 116 T N 1.641 116.152 114.554 -0.072 0.000 2.792 116 T HA 0.289 4.639 4.350 0.000 0.000 0.280 116 T C -0.855 173.834 174.700 -0.017 0.000 0.990 116 T CA -0.617 61.461 62.100 -0.037 0.000 0.960 116 T CB 1.158 70.016 68.868 -0.017 0.000 0.939 116 T HN 0.158 nan 8.240 nan 0.000 0.439 117 L N 5.145 126.345 121.223 -0.039 0.000 2.305 117 L HA 0.635 4.975 4.340 0.000 0.000 0.281 117 L C -0.882 175.932 176.870 -0.093 0.000 1.085 117 L CA -0.004 54.794 54.840 -0.070 0.000 0.813 117 L CB 0.678 42.710 42.059 -0.044 0.000 1.157 117 L HN 0.433 nan 8.230 nan 0.000 0.436 118 V N 5.742 125.598 119.914 -0.097 0.000 2.588 118 V HA 0.465 4.585 4.120 0.000 0.000 0.304 118 V C -0.567 175.493 176.094 -0.057 0.000 1.042 118 V CA -0.797 61.429 62.300 -0.124 0.000 0.877 118 V CB 1.880 33.551 31.823 -0.252 0.000 0.996 118 V HN 0.565 nan 8.190 nan 0.000 0.425 119 V N 4.942 124.840 119.914 -0.027 0.000 2.483 119 V HA 0.570 4.690 4.120 0.000 0.000 0.295 119 V C -0.317 175.787 176.094 0.017 0.000 1.035 119 V CA -0.154 62.226 62.300 0.133 0.000 0.896 119 V CB 1.309 33.250 31.823 0.196 0.000 0.986 119 V HN 0.908 nan 8.190 nan 0.000 0.447 120 H N 3.567 122.743 119.070 0.177 0.000 2.544 120 H HA 0.293 4.849 4.556 0.000 0.000 0.342 120 H C 0.626 176.117 175.328 0.272 0.000 1.185 120 H CA 0.005 56.174 56.048 0.201 0.000 1.264 120 H CB 2.016 31.920 29.762 0.237 0.000 1.607 120 H HN 0.843 nan 8.280 nan 0.000 0.550 121 E N 1.113 121.511 120.200 0.330 0.000 2.085 121 E HA -0.116 4.234 4.350 0.000 0.000 0.194 121 E C -0.352 176.382 176.600 0.224 0.000 0.994 121 E CA 1.262 57.824 56.400 0.270 0.000 0.801 121 E CB 0.359 30.165 29.700 0.176 0.000 0.743 121 E HN 0.436 nan 8.360 nan 0.000 0.453 122 K N -0.852 119.646 120.400 0.163 0.000 2.378 122 K HA 0.579 4.899 4.320 0.000 0.000 0.244 122 K C -0.867 175.741 176.600 0.013 0.000 1.039 122 K CA -0.621 55.675 56.287 0.015 0.000 0.863 122 K CB 1.384 33.907 32.500 0.038 0.000 1.326 122 K HN 0.023 nan 8.250 nan 0.000 0.460 123 A N 1.253 124.050 122.820 -0.040 0.000 2.498 123 A HA -0.009 4.311 4.320 0.000 0.000 0.239 123 A C -0.195 177.431 177.584 0.070 0.000 1.068 123 A CA 0.163 52.202 52.037 0.003 0.000 0.766 123 A CB -0.111 18.881 19.000 -0.013 0.000 1.003 123 A HN 0.652 nan 8.150 nan 0.000 0.497 124 D N 1.392 121.863 120.400 0.119 0.000 2.343 124 D HA 0.129 4.769 4.640 0.000 0.000 0.255 124 D C 0.403 176.793 176.300 0.149 0.000 1.187 124 D CA -0.141 53.974 54.000 0.192 0.000 0.875 124 D CB 0.975 41.969 40.800 0.324 0.000 1.136 124 D HN 0.547 nan 8.370 nan 0.000 0.469 125 D N 3.836 124.315 120.400 0.132 0.000 2.349 125 D HA -0.067 4.573 4.640 0.000 0.000 0.224 125 D C 1.177 177.540 176.300 0.105 0.000 1.029 125 D CA -0.078 53.978 54.000 0.093 0.000 0.879 125 D CB -0.510 40.327 40.800 0.062 0.000 0.906 125 D HN 0.559 nan 8.370 nan 0.000 0.528 126 L N -1.260 120.066 121.223 0.171 0.000 4.040 126 L HA -0.219 4.121 4.340 0.000 0.000 0.410 126 L C 1.255 178.144 176.870 0.031 0.000 1.187 126 L CA 0.207 55.094 54.840 0.080 0.000 0.956 126 L CB -2.177 39.900 42.059 0.030 0.000 2.022 126 L HN 0.436 nan 8.230 nan 0.000 0.897 127 G N -0.466 108.421 108.800 0.145 0.000 2.143 127 G HA2 -0.307 3.653 3.960 0.000 0.000 0.249 127 G HA3 -0.307 3.653 3.960 0.000 0.000 0.249 127 G C 0.531 175.454 174.900 0.038 0.000 0.981 127 G CA 0.573 45.730 45.100 0.095 0.000 0.665 127 G HN 0.520 nan 8.290 nan 0.000 0.528 128 K N -0.027 120.396 120.400 0.039 0.000 2.414 128 K HA 0.362 4.682 4.320 0.000 0.000 0.204 128 K C 2.048 178.660 176.600 0.020 0.000 1.026 128 K CA 0.342 56.641 56.287 0.019 0.000 1.108 128 K CB 0.689 33.197 32.500 0.014 0.000 0.855 128 K HN 0.257 nan 8.250 nan 0.000 0.517 129 G N 0.394 109.209 108.800 0.026 0.000 2.880 129 G HA2 0.072 4.032 3.960 0.000 0.000 0.209 129 G HA3 0.072 4.032 3.960 0.000 0.000 0.209 129 G C 0.976 175.883 174.900 0.011 0.000 1.157 129 G CA 0.306 45.417 45.100 0.019 0.000 0.779 129 G HN 0.359 nan 8.290 nan 0.000 0.539 130 G N 0.146 108.952 108.800 0.009 0.000 2.160 130 G HA2 -0.270 3.690 3.960 0.000 0.000 0.251 130 G HA3 -0.270 3.690 3.960 0.000 0.000 0.251 130 G C 0.132 175.034 174.900 0.003 0.000 1.008 130 G CA 0.597 45.700 45.100 0.005 0.000 0.724 130 G HN 1.081 nan 8.290 nan 0.000 0.514 131 N N -1.533 117.168 118.700 0.003 0.000 2.629 131 N HA 0.479 5.219 4.740 0.000 0.000 0.279 131 N C 0.613 176.121 175.510 -0.003 0.000 1.344 131 N CA -0.459 52.591 53.050 -0.000 0.000 0.789 131 N CB 0.649 39.136 38.487 -0.001 0.000 1.508 131 N HN 0.060 nan 8.380 nan 0.000 0.516 132 E N -0.521 119.675 120.200 -0.006 0.000 2.110 132 E HA -0.249 4.102 4.350 0.000 0.000 0.193 132 E C 0.821 177.410 176.600 -0.018 0.000 0.988 132 E CA 1.220 57.615 56.400 -0.009 0.000 0.804 132 E CB 0.105 29.799 29.700 -0.009 0.000 0.745 132 E HN 0.650 nan 8.360 nan 0.000 0.458 133 E N 0.164 120.350 120.200 -0.023 0.000 2.110 133 E HA -0.165 4.185 4.350 0.000 0.000 0.193 133 E C 1.909 178.475 176.600 -0.057 0.000 0.988 133 E CA 1.291 57.666 56.400 -0.042 0.000 0.804 133 E CB -0.388 29.293 29.700 -0.032 0.000 0.745 133 E HN 0.131 nan 8.360 nan 0.000 0.458 134 S N -1.012 114.673 115.700 -0.025 0.000 2.382 134 S HA -0.156 4.314 4.470 0.000 0.000 0.228 134 S C 1.938 176.554 174.600 0.027 0.000 1.027 134 S CA 1.988 60.187 58.200 -0.001 0.000 0.991 134 S CB -0.660 62.554 63.200 0.023 0.000 0.823 134 S HN 0.579 nan 8.310 nan 0.000 0.469 135 T N -1.891 112.672 114.554 0.014 0.000 3.148 135 T HA 0.244 4.594 4.350 0.000 0.000 0.253 135 T C 1.374 176.101 174.700 0.044 0.000 1.134 135 T CA 0.327 62.446 62.100 0.032 0.000 1.051 135 T CB -0.018 68.855 68.868 0.009 0.000 0.959 135 T HN 0.388 nan 8.240 nan 0.000 0.525 136 K N 0.679 121.060 120.400 -0.031 0.000 2.312 136 K HA 0.126 4.446 4.320 0.000 0.000 0.206 136 K C 2.091 178.486 176.600 -0.342 0.000 1.121 136 K CA 1.122 57.364 56.287 -0.075 0.000 0.923 136 K CB 0.471 32.910 32.500 -0.102 0.000 1.162 136 K HN 0.436 nan 8.250 nan 0.000 0.478 137 T N -3.300 110.968 114.554 -0.477 0.000 3.004 137 T HA 0.226 4.576 4.350 0.000 0.000 0.266 137 T C 1.240 175.507 174.700 -0.722 0.000 0.986 137 T CA 0.464 62.151 62.100 -0.688 0.000 0.902 137 T CB 1.040 69.692 68.868 -0.360 0.000 1.118 137 T HN 0.327 nan 8.240 nan 0.000 0.522 138 G N 2.653 111.084 108.800 -0.615 0.000 2.168 138 G HA2 -0.354 3.606 3.960 0.000 0.000 0.263 138 G HA3 -0.354 3.606 3.960 0.000 0.000 0.263 138 G C 0.464 175.330 174.900 -0.057 0.000 0.977 138 G CA 0.193 45.175 45.100 -0.198 0.000 0.659 138 G HN 0.648 nan 8.290 nan 0.000 0.533 139 N N -2.223 116.423 118.700 -0.090 0.000 2.741 139 N HA -0.257 4.483 4.740 0.000 0.000 0.250 139 N C 1.383 176.902 175.510 0.016 0.000 1.115 139 N CA 1.514 54.551 53.050 -0.023 0.000 0.724 139 N CB -1.401 37.087 38.487 0.002 0.000 1.090 139 N HN 1.579 nan 8.380 nan 0.000 0.558 140 A N -0.013 122.813 122.820 0.009 0.000 2.235 140 A HA 0.423 4.743 4.320 0.000 0.000 0.208 140 A C 1.588 179.274 177.584 0.170 0.000 1.172 140 A CA 1.703 53.787 52.037 0.078 0.000 0.786 140 A CB -0.263 18.766 19.000 0.049 0.000 0.804 140 A HN 1.199 nan 8.150 nan 0.000 0.479 141 G N -0.746 108.145 108.800 0.150 0.000 2.598 141 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 141 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 141 G C 0.213 175.294 174.900 0.302 0.000 1.302 141 G CA -0.223 44.987 45.100 0.183 0.000 0.903 141 G HN 0.977 nan 8.290 nan 0.000 0.575 142 S N 0.345 116.167 115.700 0.203 0.000 2.569 142 S HA 0.369 4.839 4.470 0.000 0.000 0.274 142 S C 0.835 175.489 174.600 0.089 0.000 1.353 142 S CA 0.179 58.464 58.200 0.143 0.000 1.023 142 S CB 0.455 63.703 63.200 0.080 0.000 0.876 142 S HN 0.672 nan 8.310 nan 0.000 0.540 143 R N 1.494 121.959 120.500 -0.058 0.000 2.196 143 R HA 0.266 4.606 4.340 0.000 0.000 0.340 143 R C 0.513 176.731 176.300 -0.137 0.000 1.043 143 R CA -0.251 55.688 56.100 -0.267 0.000 0.883 143 R CB 0.170 30.304 30.300 -0.276 0.000 1.078 143 R HN 0.570 nan 8.270 nan 0.000 0.462 144 L N 1.420 122.574 121.223 -0.115 0.000 2.162 144 L HA 0.196 4.536 4.340 0.000 0.000 0.205 144 L C 0.862 177.692 176.870 -0.067 0.000 1.086 144 L CA 0.613 55.419 54.840 -0.057 0.000 0.778 144 L CB 0.015 42.056 42.059 -0.030 0.000 0.928 144 L HN 0.640 nan 8.230 nan 0.000 0.446 145 A N -1.136 121.632 122.820 -0.087 0.000 2.612 145 A HA 0.629 4.949 4.320 0.000 0.000 0.293 145 A C -1.223 176.311 177.584 -0.084 0.000 1.075 145 A CA -0.456 51.539 52.037 -0.069 0.000 0.680 145 A CB 1.287 20.261 19.000 -0.044 0.000 1.279 145 A HN 0.244 nan 8.150 nan 0.000 0.411 146 C N -1.120 118.138 119.300 -0.069 0.000 3.306 146 C HA 1.049 5.510 4.460 0.000 0.000 0.335 146 C C 0.040 175.003 174.990 -0.046 0.000 1.382 146 C CA 0.000 58.974 59.018 -0.074 0.000 1.254 146 C CB 1.180 28.850 27.740 -0.115 0.000 1.555 146 C HN 2.590 nan 8.230 nan 0.000 0.463 147 G N -0.180 108.597 108.800 -0.038 0.000 2.601 147 G HA2 0.623 4.583 3.960 0.000 0.000 0.291 147 G HA3 0.623 4.583 3.960 0.000 0.000 0.291 147 G C -1.644 173.239 174.900 -0.028 0.000 1.456 147 G CA -0.423 44.662 45.100 -0.026 0.000 0.804 147 G HN 1.386 nan 8.290 nan 0.000 0.499 148 V N 1.096 120.992 119.914 -0.029 0.000 2.583 148 V HA 0.302 4.422 4.120 0.000 0.000 0.287 148 V C 0.543 176.605 176.094 -0.052 0.000 1.051 148 V CA -0.277 61.998 62.300 -0.042 0.000 1.010 148 V CB 1.214 33.015 31.823 -0.036 0.000 0.988 148 V HN 0.522 nan 8.190 nan 0.000 0.478 149 I N 4.338 124.850 120.570 -0.097 0.000 2.337 149 I HA 0.463 4.633 4.170 0.000 0.000 0.291 149 I C 0.930 176.967 176.117 -0.132 0.000 1.046 149 I CA 0.454 61.667 61.300 -0.144 0.000 1.324 149 I CB 0.750 38.557 38.000 -0.321 0.000 1.409 149 I HN 0.747 nan 8.210 nan 0.000 0.494 150 G N 6.425 115.175 108.800 -0.083 0.000 2.473 150 G HA2 0.671 4.631 3.960 0.000 0.000 0.321 150 G HA3 0.671 4.631 3.960 0.000 0.000 0.321 150 G C -0.445 174.424 174.900 -0.051 0.000 1.200 150 G CA -0.841 44.222 45.100 -0.062 0.000 0.963 150 G HN 0.476 nan 8.290 nan 0.000 0.483 151 I N 1.132 121.677 120.570 -0.042 0.000 2.618 151 I HA 0.322 4.492 4.170 0.000 0.000 0.284 151 I C 0.918 177.033 176.117 -0.004 0.000 1.146 151 I CA 0.293 61.579 61.300 -0.024 0.000 1.425 151 I CB 0.918 38.906 38.000 -0.020 0.000 1.383 151 I HN 0.518 nan 8.210 nan 0.000 0.562 152 A N 6.336 129.163 122.820 0.012 0.000 2.387 152 A HA 0.761 5.081 4.320 0.000 0.000 0.303 152 A C -0.667 176.934 177.584 0.028 0.000 1.145 152 A CA -0.640 51.410 52.037 0.022 0.000 0.801 152 A CB 1.566 20.587 19.000 0.035 0.000 1.342 152 A HN 0.736 nan 8.150 nan 0.000 0.440 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481